(9S)-N-[4-(dimethylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C22H27F3N8O — CID 118974550

IUPAC(9S)-N-[4-(dimethylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCN(C)c1ccnc(NC(=O)N2c3nc(N4CCCC(C(F)(F)F)C4)ccc3N3CC[C@H]2C3)n1
InChIInChI=1S/C22H27F3N8O/c1-30(2)17-7-9-26-20(28-17)29-21(34)33-15-8-11-31(13-15)16-5-6-18(27-19(16)33)32-10-3-4-14(12-32)22(23,24)25/h5-7,9,14-15H,3-4,8,10-13H2,1-2H3,(H,26,28,29,34)/t14?,15-/m0/s1
InChIKeyCVFHHVPCMNXUJL-LOACHALJSA-N
MW476.51 g/mol
LogP3.35
Rot. Bonds3

About (9S)-N-[4-(dimethylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-[4-(dimethylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118974550) has the molecular formula C22H27F3N8O and a molecular weight of 476.51 g/mol. Its IUPAC name is (9S)-N-[4-(dimethylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-[4-(dimethylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118974550
Molecular FormulaC22H27F3N8O
Molecular Weight476.51 g/mol
Exact Mass476.23
IUPAC Name(9S)-N-[4-(dimethylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCN(C)c1ccnc(NC(=O)N2c3nc(N4CCCC(C(F)(F)F)C4)ccc3N3CC[C@H]2C3)n1
InChIInChI=1S/C22H27F3N8O/c1-30(2)17-7-9-26-20(28-17)29-21(34)33-15-8-11-31(13-15)16-5-6-18(27-19(16)33)32-10-3-4-14(12-32)22(23,24)25/h5-7,9,14-15H,3-4,8,10-13H2,1-2H3,(H,26,28,29,34)/t14?,15-/m0/s1
InChIKeyCVFHHVPCMNXUJL-LOACHALJSA-N
XLogP3.35
TPSA80.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S)-N-[4-(dimethylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-[4-(dimethylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-[4-(dimethylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118974550) is (9S)-N-[4-(dimethylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-[4-(dimethylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-[4-(dimethylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CN(C)c1ccnc(NC(=O)N2c3nc(N4CCCC(C(F)(F)F)C4)ccc3N3CC[C@H]2C3)n1.
What is the InChIKey of (9S)-N-[4-(dimethylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is CVFHHVPCMNXUJL-LOACHALJSA-N. The full InChI is InChI=1S/C22H27F3N8O/c1-30(2)17-7-9-26-20(28-17)29-21(34)33-15-8-11-31(13-15)16-5-6-18(27-19(16)33)32-10-3-4-14(12-32)22(23,24)25/h5-7,9,14-15H,3-4,8,10-13H2,1-2H3,(H,26,28,29,34)/t14?,15-/m0/s1.
What are the key properties of (9S)-N-[4-(dimethylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-[4-(dimethylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 476.51 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[4-(dimethylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118974550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).